N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline

C15H22N2O4 — CID 103718704

IUPACN-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCCCOCC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-21-15-10-13(6-7-14(15)17(18)19)16-8-3-9-20-11-12-4-5-12/h6-7,10,12,16H,2-5,8-9,11H2,1H3
InChIKeyMWLYALMZOZRDOW-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.22
Rot. Bonds10

About N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline

N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline (PubChem CID 103718704) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
PubChem CID103718704
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCCCOCC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-21-15-10-13(6-7-14(15)17(18)19)16-8-3-9-20-11-12-4-5-12/h6-7,10,12,16H,2-5,8-9,11H2,1H3
InChIKeyMWLYALMZOZRDOW-UHFFFAOYSA-N
XLogP3.22
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
CID 103746183
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
CID 107302309
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline?
The IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline (CID 103718704) is N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline.
What is the SMILES notation for N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline?
The canonical SMILES for N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline is CCOc1cc(NCCCOCC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline?
The InChIKey is MWLYALMZOZRDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-21-15-10-13(6-7-14(15)17(18)19)16-8-3-9-20-11-12-4-5-12/h6-7,10,12,16H,2-5,8-9,11H2,1H3.
What are the key properties of N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline?
N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline has a molecular weight of 294.35 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline is sourced from PubChem (CID 103718704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).